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PUBCHEM-ZINC06184876

 MMsINC code: MMs03585864
Type: Neutral
Formula: C5H14N2O3
SMILES:   OC(C(N)C(N)CO)CO
InChI:   InChI=1/C5H14N2O3/c6-3(1-8)5(7)4(10)2-9/h3-5,8-10H,1-2,6-7H2/t3-,4+,5+/m0/s1

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Potential Energy
Epot(MMFF94)=61.9122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.178 g/mol  logS: 1.63436  SlogP: -3.0135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160703  Sterimol/B1: 2.50662  Sterimol/B2: 3.05936  Sterimol/B3: 3.45376
  Sterimol/B4: 4.14247  Sterimol/L: 11.5974 
 
 Surface and Volume Properties
  Accessible surface: 331.797  Positive charged surface: 264.773  Negative charged surface: 67.0244  Volume: 141.5
  Hydrophobic surface: 121.867  Hydrophilic surface: 209.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03585865
PUBCHEM-ZINC06184876